2-phenyl-1-[1-(thiophene-3-sulfonyl)piperidin-3-yl]ethan-1-one

• ChemBase ID: 605327
• Molecular Formular: C17H19NO3S2
• Molecular Mass: 349.46766
• Monoisotopic Mass: 349.08063547
• SMILES: S(=O)(=O)(N1CC(C(=O)Cc2ccccc2)CCC1)c1ccsc1
• Canonical SMILES: O=C(C1CCCN(C1)S(=O)(=O)c1cscc1)Cc1ccccc1
• InChI: InChI=1S/C17H19NO3S2/c19-17(11-14-5-2-1-3-6-14)15-7-4-9-18(12-15)23(20,21)16-8-10-22-13-16/h1-3,5-6,8,10,13,15H,4,7,9,11-12H2
• InChIKey: JHUWSQCCYHRFGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1-[1-(thiophene-3-sulfonyl)piperidin-3-yl]ethan-1-one
• IUPAC Traditional name: 2-phenyl-1-[1-(thiophene-3-sulfonyl)piperidin-3-yl]ethanone
• Synonyms: 2-phenyl-1-[1-(3-thienylsulfonyl)-3-piperidinyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.384691
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2000542
• LogD (pH = 7.4): 3.2000542
• Log P: 3.2000542
• Molar Refractivity: 91.616 cm^3
• Polarizability: 36.122456 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.03
• LOG S: -4.34
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 4